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+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| |
| Wannier90 Developer Group: |
| Giovanni Pizzi (EPFL) |
| Valerio Vitale (Cambridge) |
| David Vanderbilt (Rutgers University) |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| |
| For the full list of Wannier90 3.x authors, |
| please check the code documentation and the |
| README on the GitHub page of the code |
| |
| |
| Please cite |
| |
| [ref] "Wannier90 as a community code: |
| new features and applications", |
| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
| 165902 (2020). |
| http://doi.org/10.1088/1361-648X/ab51ff |
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2020 |
| The Wannier90 Developer Group and |
| individual contributors |
| |
| Release: 3.1.0 5th March 2020 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 5Mar2024 at 13:32:52 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
Running in serial (with serial executable)
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 -2.715500 0.000000 2.715500
a_2 0.000000 2.715500 2.715500
a_3 -2.715500 2.715500 0.000000
Unit Cell Volume: 40.04786 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 -1.156911 -1.156911 1.156911
b_2 1.156911 1.156911 1.156911
b_3 -1.156911 1.156911 -1.156911
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Si 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| Si 2 0.25000 0.25000 0.25000 | -1.35775 1.35775 1.35775 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 2 x 2 x 2 Total points = 8
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 8 |
| Number of Objective Wannier Functions : 8 |
| Number of input Bloch states : 32 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 1000 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : 5 |
| Iterations between writing output : 10 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : T |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
*------------------------------- DISENTANGLE --------------------------------*
| Using band disentanglement : T |
| Total number of iterations : 200 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-10 |
| Convergence window : 3 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 6 |
| Divisions along first K-path section : 40 |
| Output format : gnuplot |
| Output mode : s-k |
*----------------------------------------------------------------------------*
| K-space path sections: |
| From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 |
| From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 |
| From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 |
| From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 |
| From: L 0.500 0.500 0.500 To: W 0.500 0.250 0.750 |
| From: W 0.500 0.250 0.750 To: U 0.500 0.000 0.500 |
*----------------------------------------------------------------------------*
| Plotting Hamiltonian in WF basis : T |
*----------------------------------------------------------------------------*
Time to read parameters 0.010 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 1.001915 8 |
| 2 1.156911 6 |
| 3 1.636120 12 |
| 4 1.918520 24 |
| 5 2.003829 8 |
| 6 2.313823 6 |
| 7 2.521430 24 |
| 8 2.586932 24 |
| 9 2.833843 24 |
| 10 3.005744 32 |
| 11 3.272240 12 |
| 12 3.422190 48 |
| 13 3.470734 30 |
| 14 3.658475 24 |
| 15 3.793188 24 |
| 16 3.837041 24 |
| 17 4.007659 8 |
| 18 4.131000 48 |
| 19 4.171303 24 |
| 20 4.328766 48 |
| 21 4.443202 72 |
| 22 4.627646 6 |
| 23 4.734864 24 |
| 24 4.770068 48 |
| 25 4.908359 36 |
| 26 5.009573 56 |
| 27 5.042860 24 |
| 28 5.173865 24 |
| 29 5.269982 72 |
| 30 5.301634 48 |
| 31 5.426395 24 |
| 32 5.518116 48 |
| 33 5.667685 24 |
| 34 5.755561 72 |
| 35 5.784557 30 |
| 36 5.899114 72 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 8 |
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
| ---------------------------------------- |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 -0.578456 0.578456 -0.578456 0.373568 |
| 2 0.578456 0.578456 0.578456 0.373568 |
| 3 -0.578456 -0.578456 0.578456 0.373568 |
| 4 -0.578456 0.578456 0.578456 0.373568 |
| 5 0.578456 -0.578456 0.578456 0.373568 |
| 6 -0.578456 -0.578456 -0.578456 0.373568 |
| 7 0.578456 0.578456 -0.578456 0.373568 |
| 8 0.578456 -0.578456 -0.578456 0.373568 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 -0.578456 0.578456 -0.578456 |
| 2 0.578456 0.578456 0.578456 |
| 3 -0.578456 -0.578456 0.578456 |
| 4 -0.578456 0.578456 0.578456 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.013 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 1.37 Mb |
| Wannierise: 0.22 Mb |
| plot_wannier: 0.22 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from Si_emp.mmn : Created on 5Mar2024 at 13:32:52
Reading projections from Si_emp.amn : Created on 5Mar2024 at 13:32:52
Time to read overlaps 0.042 (sec)
*------------------------------- DISENTANGLE --------------------------------*
+----------------------------------------------------------------------------+
| Energy Windows |
| --------------- |
| Outer: 6.76648 to 20.00000 (eV) |
| Inner: 6.76648 to 8.83000 (eV) |
+----------------------------------------------------------------------------+
Number of target bands to extract: 8
Unitarised projection of Wannier functions
------------------------------------------
A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
In dis_project... done
Using an inner window (linner = T)
In dis_proj_froz... done
Extraction of optimally-connected subspace
------------------------------------------
+---------------------------------------------------------------------+<-- DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS
+---------------------------------------------------------------------+<-- DIS
1 13.73808317 13.40654650 2.473E-02 0.00 <-- DIS
2 13.35569793 13.39388964 -2.851E-03 0.00 <-- DIS
3 13.37340988 13.39225575 -1.407E-03 0.00 <-- DIS
4 13.38274733 13.39137089 -6.440E-04 0.00 <-- DIS
5 13.38707723 13.39081559 -2.792E-04 0.00 <-- DIS
6 13.38894928 13.39043182 -1.107E-04 0.00 <-- DIS
7 13.38966732 13.39014292 -3.552E-05 0.00 <-- DIS
8 13.38986311 13.38990975 -3.483E-06 0.00 <-- DIS
9 13.38983381 13.38971188 9.106E-06 0.01 <-- DIS
10 13.38971553 13.38953838 1.323E-05 0.01 <-- DIS
11 13.38956872 13.38938317 1.386E-05 0.01 <-- DIS
12 13.38941899 13.38924266 1.317E-05 0.01 <-- DIS
13 13.38927637 13.38911458 1.208E-05 0.01 <-- DIS
14 13.38914409 13.38899736 1.096E-05 0.01 <-- DIS
15 13.38902266 13.38888983 9.921E-06 0.01 <-- DIS
16 13.38891152 13.38879105 8.998E-06 0.01 <-- DIS
17 13.38880980 13.38870022 8.184E-06 0.01 <-- DIS
18 13.38871662 13.38861667 7.465E-06 0.01 <-- DIS
19 13.38863115 13.38853977 6.825E-06 0.01 <-- DIS
20 13.38855269 13.38846898 6.252E-06 0.01 <-- DIS
21 13.38848059 13.38840380 5.736E-06 0.01 <-- DIS
22 13.38841429 13.38834376 5.267E-06 0.01 <-- DIS
23 13.38835328 13.38828846 4.841E-06 0.01 <-- DIS
24 13.38829713 13.38823752 4.453E-06 0.01 <-- DIS
25 13.38824543 13.38819058 4.097E-06 0.01 <-- DIS
26 13.38819781 13.38814732 3.771E-06 0.02 <-- DIS
27 13.38815394 13.38810745 3.472E-06 0.02 <-- DIS
28 13.38811353 13.38807071 3.198E-06 0.02 <-- DIS
29 13.38807628 13.38803684 2.946E-06 0.02 <-- DIS
30 13.38804196 13.38800562 2.714E-06 0.02 <-- DIS
31 13.38801032 13.38797684 2.501E-06 0.02 <-- DIS
32 13.38798115 13.38795030 2.305E-06 0.02 <-- DIS
33 13.38795427 13.38792583 2.124E-06 0.02 <-- DIS
34 13.38792948 13.38790326 1.958E-06 0.02 <-- DIS
35 13.38790662 13.38788246 1.805E-06 0.02 <-- DIS
36 13.38788555 13.38786327 1.664E-06 0.02 <-- DIS
37 13.38786611 13.38784557 1.534E-06 0.02 <-- DIS
38 13.38784819 13.38782925 1.415E-06 0.02 <-- DIS
39 13.38783166 13.38781420 1.305E-06 0.02 <-- DIS
40 13.38781642 13.38780031 1.203E-06 0.02 <-- DIS
41 13.38780236 13.38778750 1.110E-06 0.03 <-- DIS
42 13.38778939 13.38777569 1.023E-06 0.03 <-- DIS
43 13.38777743 13.38776479 9.438E-07 0.03 <-- DIS
44 13.38776639 13.38775474 8.705E-07 0.03 <-- DIS
45 13.38775622 13.38774547 8.029E-07 0.03 <-- DIS
46 13.38774683 13.38773691 7.406E-07 0.03 <-- DIS
47 13.38773817 13.38772902 6.832E-07 0.03 <-- DIS
48 13.38773018 13.38772174 6.302E-07 0.03 <-- DIS
49 13.38772281 13.38771502 5.813E-07 0.03 <-- DIS
50 13.38771601 13.38770883 5.363E-07 0.03 <-- DIS
51 13.38770973 13.38770311 4.947E-07 0.03 <-- DIS
52 13.38770395 13.38769783 4.564E-07 0.03 <-- DIS
53 13.38769861 13.38769297 4.211E-07 0.03 <-- DIS
54 13.38769368 13.38768848 3.885E-07 0.03 <-- DIS
55 13.38768913 13.38768434 3.584E-07 0.03 <-- DIS
56 13.38768494 13.38768051 3.306E-07 0.03 <-- DIS
57 13.38768107 13.38767699 3.051E-07 0.04 <-- DIS
58 13.38767750 13.38767373 2.815E-07 0.04 <-- DIS
59 13.38767421 13.38767073 2.597E-07 0.04 <-- DIS
60 13.38767117 13.38766796 2.396E-07 0.04 <-- DIS
61 13.38766836 13.38766540 2.211E-07 0.04 <-- DIS
62 13.38766578 13.38766305 2.040E-07 0.04 <-- DIS
63 13.38766339 13.38766087 1.882E-07 0.04 <-- DIS
64 13.38766119 13.38765886 1.736E-07 0.04 <-- DIS
65 13.38765915 13.38765701 1.602E-07 0.04 <-- DIS
66 13.38765728 13.38765530 1.478E-07 0.04 <-- DIS
67 13.38765555 13.38765372 1.364E-07 0.04 <-- DIS
68 13.38765395 13.38765227 1.259E-07 0.04 <-- DIS
69 13.38765248 13.38765092 1.161E-07 0.04 <-- DIS
70 13.38765112 13.38764968 1.072E-07 0.04 <-- DIS
71 13.38764986 13.38764854 9.888E-08 0.04 <-- DIS
72 13.38764871 13.38764749 9.124E-08 0.04 <-- DIS
73 13.38764764 13.38764651 8.419E-08 0.05 <-- DIS
74 13.38764665 13.38764561 7.768E-08 0.05 <-- DIS
75 13.38764574 13.38764478 7.168E-08 0.05 <-- DIS
76 13.38764491 13.38764402 6.614E-08 0.05 <-- DIS
77 13.38764413 13.38764331 6.103E-08 0.05 <-- DIS
78 13.38764342 13.38764266 5.631E-08 0.05 <-- DIS
79 13.38764276 13.38764206 5.196E-08 0.05 <-- DIS
80 13.38764215 13.38764151 4.795E-08 0.05 <-- DIS
81 13.38764159 13.38764100 4.424E-08 0.05 <-- DIS
82 13.38764107 13.38764052 4.083E-08 0.05 <-- DIS
83 13.38764059 13.38764009 3.767E-08 0.05 <-- DIS
84 13.38764015 13.38763969 3.476E-08 0.05 <-- DIS
85 13.38763974 13.38763931 3.208E-08 0.05 <-- DIS
86 13.38763937 13.38763897 2.960E-08 0.05 <-- DIS
87 13.38763902 13.38763866 2.731E-08 0.05 <-- DIS
88 13.38763870 13.38763836 2.520E-08 0.05 <-- DIS
89 13.38763841 13.38763810 2.326E-08 0.06 <-- DIS
90 13.38763813 13.38763785 2.146E-08 0.06 <-- DIS
91 13.38763788 13.38763762 1.980E-08 0.06 <-- DIS
92 13.38763765 13.38763741 1.827E-08 0.06 <-- DIS
93 13.38763744 13.38763721 1.686E-08 0.06 <-- DIS
94 13.38763724 13.38763703 1.556E-08 0.06 <-- DIS
95 13.38763706 13.38763687 1.436E-08 0.06 <-- DIS
96 13.38763689 13.38763671 1.325E-08 0.06 <-- DIS
97 13.38763673 13.38763657 1.222E-08 0.06 <-- DIS
98 13.38763659 13.38763644 1.128E-08 0.06 <-- DIS
99 13.38763646 13.38763632 1.041E-08 0.06 <-- DIS
100 13.38763634 13.38763621 9.605E-09 0.06 <-- DIS
101 13.38763623 13.38763611 8.863E-09 0.06 <-- DIS
102 13.38763612 13.38763601 8.179E-09 0.06 <-- DIS
103 13.38763603 13.38763592 7.547E-09 0.06 <-- DIS
104 13.38763594 13.38763584 6.964E-09 0.06 <-- DIS
105 13.38763586 13.38763577 6.426E-09 0.07 <-- DIS
106 13.38763578 13.38763570 5.930E-09 0.07 <-- DIS
107 13.38763571 13.38763564 5.472E-09 0.07 <-- DIS
108 13.38763565 13.38763558 5.049E-09 0.07 <-- DIS
109 13.38763559 13.38763553 4.659E-09 0.07 <-- DIS
110 13.38763553 13.38763548 4.299E-09 0.07 <-- DIS
111 13.38763548 13.38763543 3.967E-09 0.07 <-- DIS
112 13.38763544 13.38763539 3.661E-09 0.07 <-- DIS
113 13.38763539 13.38763535 3.378E-09 0.07 <-- DIS
114 13.38763535 13.38763531 3.117E-09 0.07 <-- DIS
115 13.38763532 13.38763528 2.877E-09 0.07 <-- DIS
116 13.38763528 13.38763525 2.654E-09 0.07 <-- DIS
117 13.38763525 13.38763522 2.449E-09 0.07 <-- DIS
118 13.38763522 13.38763519 2.260E-09 0.07 <-- DIS
119 13.38763520 13.38763517 2.086E-09 0.07 <-- DIS
120 13.38763517 13.38763515 1.925E-09 0.07 <-- DIS
121 13.38763515 13.38763513 1.776E-09 0.08 <-- DIS
122 13.38763513 13.38763511 1.639E-09 0.08 <-- DIS
123 13.38763511 13.38763509 1.512E-09 0.08 <-- DIS
124 13.38763509 13.38763507 1.395E-09 0.08 <-- DIS
125 13.38763508 13.38763506 1.288E-09 0.08 <-- DIS
126 13.38763506 13.38763505 1.188E-09 0.08 <-- DIS
127 13.38763505 13.38763503 1.097E-09 0.08 <-- DIS
128 13.38763504 13.38763502 1.012E-09 0.08 <-- DIS
129 13.38763502 13.38763501 9.337E-10 0.08 <-- DIS
130 13.38763501 13.38763500 8.616E-10 0.08 <-- DIS
131 13.38763500 13.38763499 7.951E-10 0.08 <-- DIS
132 13.38763499 13.38763498 7.337E-10 0.08 <-- DIS
133 13.38763498 13.38763498 6.770E-10 0.08 <-- DIS
134 13.38763498 13.38763497 6.247E-10 0.08 <-- DIS
135 13.38763497 13.38763496 5.765E-10 0.08 <-- DIS
136 13.38763496 13.38763496 5.320E-10 0.08 <-- DIS
137 13.38763496 13.38763495 4.909E-10 0.09 <-- DIS
138 13.38763495 13.38763494 4.530E-10 0.09 <-- DIS
139 13.38763495 13.38763494 4.180E-10 0.09 <-- DIS
140 13.38763494 13.38763494 3.857E-10 0.09 <-- DIS
141 13.38763494 13.38763493 3.559E-10 0.09 <-- DIS
142 13.38763493 13.38763493 3.285E-10 0.09 <-- DIS
143 13.38763493 13.38763492 3.031E-10 0.09 <-- DIS
144 13.38763492 13.38763492 2.797E-10 0.09 <-- DIS
145 13.38763492 13.38763492 2.581E-10 0.09 <-- DIS
146 13.38763492 13.38763491 2.382E-10 0.09 <-- DIS
147 13.38763492 13.38763491 2.198E-10 0.09 <-- DIS
148 13.38763491 13.38763491 2.028E-10 0.09 <-- DIS
149 13.38763491 13.38763491 1.872E-10 0.09 <-- DIS
150 13.38763491 13.38763491 1.727E-10 0.09 <-- DIS
151 13.38763491 13.38763490 1.594E-10 0.09 <-- DIS
152 13.38763490 13.38763490 1.471E-10 0.09 <-- DIS
153 13.38763490 13.38763490 1.357E-10 0.10 <-- DIS
154 13.38763490 13.38763490 1.252E-10 0.10 <-- DIS
155 13.38763490 13.38763490 1.156E-10 0.10 <-- DIS
156 13.38763490 13.38763490 1.066E-10 0.10 <-- DIS
157 13.38763490 13.38763490 9.841E-11 0.10 <-- DIS
158 13.38763490 13.38763489 9.082E-11 0.10 <-- DIS
159 13.38763489 13.38763489 8.380E-11 0.10 <-- DIS
<<< Delta < 1.000E-10 over 3 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 13.38763489 (Ang^2)
+----------------------------------------------------------------------------+
Time to disentangle bands 0.101 (sec)
Writing checkpoint file Si_emp.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( -0.695255, 2.020245, 2.020245 ) 2.00228202
WF centre and spread 2 ( -0.695254, 2.020246, 2.020246 ) 2.00228165
WF centre and spread 3 ( -0.695255, 0.695255, 0.695255 ) 2.00228181
WF centre and spread 4 ( -0.695254, 0.695254, 0.695254 ) 2.00228180
WF centre and spread 5 ( -2.020246, 2.020246, 0.695254 ) 2.00228174
WF centre and spread 6 ( -2.020246, 2.020246, 0.695254 ) 2.00228173
WF centre and spread 7 ( -2.020246, 0.695254, 2.020246 ) 2.00228156
WF centre and spread 8 ( -2.020246, 0.695254, 2.020246 ) 2.00228166
Sum of centres and spreads (-10.862001, 10.862000, 10.861999 ) 16.01825396
0 0.160E+02 0.0000000000 16.0182539621 0.10 <-- CONV
O_D= 0.1142443 O_OD= 2.5163747 O_TOT= 16.0182540 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( -0.678619, 2.036881, 2.036881 ) 1.98388277
WF centre and spread 2 ( -0.678618, 2.036882, 2.036882 ) 1.98388252
WF centre and spread 3 ( -0.678619, 0.678619, 0.678619 ) 1.98388252
WF centre and spread 4 ( -0.678618, 0.678618, 0.678618 ) 1.98388268
WF centre and spread 5 ( -2.036882, 2.036882, 0.678618 ) 1.98388261
WF centre and spread 6 ( -2.036882, 2.036882, 0.678618 ) 1.98388263
WF centre and spread 7 ( -2.036882, 0.678618, 2.036882 ) 1.98388242
WF centre and spread 8 ( -2.036882, 0.678618, 2.036882 ) 1.98388248
Sum of centres and spreads (-10.862001, 10.862000, 10.861999 ) 15.87106064
1 -0.147E+00 0.5988624612 15.8710606353 0.10 <-- CONV
O_D= 0.0000117 O_OD= 2.4834141 O_TOT= 15.8710606 <-- SPRD
Delta: O_D= -0.1142326E+00 O_OD= -0.3296069E-01 O_TOT= -0.1471933E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( -0.678609, 2.036891, 2.036891 ) 1.98388225
WF centre and spread 2 ( -0.678609, 2.036891, 2.036891 ) 1.98388200
WF centre and spread 3 ( -0.678609, 0.678609, 0.678609 ) 1.98388201
WF centre and spread 4 ( -0.678608, 0.678608, 0.678608 ) 1.98388217
WF centre and spread 5 ( -2.036892, 2.036891, 0.678609 ) 1.98388208
WF centre and spread 6 ( -2.036892, 2.036892, 0.678608 ) 1.98388211
WF centre and spread 7 ( -2.036891, 0.678608, 2.036892 ) 1.98388189
WF centre and spread 8 ( -2.036891, 0.678609, 2.036891 ) 1.98388195
Sum of centres and spreads (-10.862001, 10.862000, 10.861999 ) 15.87105645
10 -0.446E-10 0.0000066149 15.8710564543 0.10 <-- CONV
O_D= 0.0000110 O_OD= 2.4834106 O_TOT= 15.8710565 <-- SPRD
Delta: O_D= 0.4212276E-09 O_OD= -0.4658127E-09 O_TOT= -0.4458656E-10 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
[ Adding random noise to search direction. Time 1 / 5 ]
WF centre and spread 1 ( -0.668212, 2.048970, 2.056868 ) 2.00003518
WF centre and spread 2 ( -0.654532, 2.057423, 2.053060 ) 2.00466058
WF centre and spread 3 ( -0.699760, 0.670158, 0.671288 ) 2.00519305
WF centre and spread 4 ( -0.706166, 0.678943, 0.672928 ) 2.00046919
WF centre and spread 5 ( -2.026565, 2.006683, 0.716298 ) 1.99515393
WF centre and spread 6 ( -2.033274, 1.996596, 0.719772 ) 1.99925273
WF centre and spread 7 ( -1.977687, 0.738629, 1.977144 ) 1.99507276
WF centre and spread 8 ( -1.971977, 0.728197, 1.987046 ) 1.99180036
Sum of centres and spreads (-10.738174, 10.925599, 10.854404 ) 15.99163778
20 0.121E+00 0.0000059401 15.9916377808 0.11 <-- CONV
O_D= 0.0482198 O_OD= 2.5557831 O_TOT= 15.9916378 <-- SPRD
Delta: O_D= 0.4820880E-01 O_OD= 0.7237253E-01 O_TOT= 0.1205813E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( -0.678498, 2.036979, 2.037043 ) 1.98421944
WF centre and spread 2 ( -0.678476, 2.037014, 2.037015 ) 1.98419690
WF centre and spread 3 ( -0.678610, 0.678508, 0.678515 ) 1.98413147
WF centre and spread 4 ( -0.678705, 0.678540, 0.678570 ) 1.98405056
WF centre and spread 5 ( -2.036910, 2.036806, 0.678727 ) 1.98373156
WF centre and spread 6 ( -2.036898, 2.036779, 0.678706 ) 1.98386172
WF centre and spread 7 ( -2.036733, 0.678802, 2.036694 ) 1.98349831
WF centre and spread 8 ( -2.036714, 0.678780, 2.036728 ) 1.98344646
Sum of centres and spreads (-10.861542, 10.862209, 10.861998 ) 15.87113641
30 -0.968E-04 0.0138620257 15.8711364135 0.11 <-- CONV
O_D= 0.0000278 O_OD= 2.4834737 O_TOT= 15.8711364 <-- SPRD
Delta: O_D= -0.7944745E-05 O_OD= -0.8880737E-04 O_TOT= -0.9675212E-04 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( -0.678619, 2.036873, 2.036869 ) 1.98388489
WF centre and spread 2 ( -0.678626, 2.036872, 2.036867 ) 1.98388423
WF centre and spread 3 ( -0.678615, 0.678626, 0.678620 ) 1.98388385
WF centre and spread 4 ( -0.678605, 0.678616, 0.678612 ) 1.98388378
WF centre and spread 5 ( -2.036892, 2.036902, 0.678600 ) 1.98388080
WF centre and spread 6 ( -2.036890, 2.036901, 0.678604 ) 1.98388176
WF centre and spread 7 ( -2.036908, 0.678587, 2.036915 ) 1.98387870
WF centre and spread 8 ( -2.036906, 0.678591, 2.036914 ) 1.98387849
Sum of centres and spreads (-10.862062, 10.861968, 10.862002 ) 15.87105649
40 -0.591E-07 0.0003067819 15.8710564930 0.12 <-- CONV
O_D= 0.0000110 O_OD= 2.4834106 O_TOT= 15.8710565 <-- SPRD
Delta: O_D= -0.1240018E-07 O_OD= -0.4665828E-07 O_TOT= -0.5905847E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 50
WF centre and spread 1 ( -0.678610, 2.036890, 2.036889 ) 1.98388224
WF centre and spread 2 ( -0.678610, 2.036890, 2.036889 ) 1.98388198
WF centre and spread 3 ( -0.678610, 0.678610, 0.678610 ) 1.98388215
WF centre and spread 4 ( -0.678608, 0.678609, 0.678609 ) 1.98388229
WF centre and spread 5 ( -2.036892, 2.036892, 0.678608 ) 1.98388194
WF centre and spread 6 ( -2.036891, 2.036892, 0.678608 ) 1.98388201
WF centre and spread 7 ( -2.036892, 0.678607, 2.036893 ) 1.98388189
WF centre and spread 8 ( -2.036892, 0.678607, 2.036893 ) 1.98388192
Sum of centres and spreads (-10.862006, 10.861997, 10.861999 ) 15.87105643
50 -0.110E-09 0.0000129205 15.8710564343 0.12 <-- CONV
O_D= 0.0000110 O_OD= 2.4834106 O_TOT= 15.8710564 <-- SPRD
Delta: O_D= -0.2106447E-09 O_OD= 0.1007674E-09 O_TOT= -0.1098783E-09 <-- DLTA
------------------------------------------------------------------------------
[ Adding random noise to search direction. Time 2 / 5 ]
Cycle: 60
WF centre and spread 1 ( -1.396602, 1.312533, 1.354202 ) 2.88127566
WF centre and spread 2 ( -0.585423, 0.314805, 0.254464 ) 3.84368828
WF centre and spread 3 ( 0.133420, -0.155047, -0.164137 ) 3.29453486
WF centre and spread 4 ( -0.659420, 0.679686, 0.796926 ) 3.41548888
WF centre and spread 5 ( -0.870626, 1.004000, 1.234308 ) 4.13364689
WF centre and spread 6 ( -0.855336, 0.909912, 1.328235 ) 3.96092277
WF centre and spread 7 ( -0.732814, 0.924591, 0.716837 ) 5.00597270
WF centre and spread 8 ( -0.440454, 0.929116, 0.699072 ) 5.66455467
Sum of centres and spreads ( -5.407254, 5.919595, 6.219907 ) 32.20008472
60 -0.138E+01 5.4872157079 32.2000847165 0.13 <-- CONV
O_D= 11.5943453 O_OD= 7.2181045 O_TOT= 32.2000847 <-- SPRD
Delta: O_D= -0.1565973E+01 O_OD= 0.1845876E+00 O_TOT= -0.1381385E+01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 70
WF centre and spread 1 ( -0.375252, 0.449183, 0.426202 ) 2.89103694
WF centre and spread 2 ( -0.311300, 0.191816, 0.218671 ) 2.59493967
WF centre and spread 3 ( -0.058474, -0.024683, -0.178164 ) 2.64490209
WF centre and spread 4 ( -0.666575, 0.915032, 0.678534 ) 2.52133343
WF centre and spread 5 ( -1.298267, 1.257084, 1.434826 ) 2.51366914
WF centre and spread 6 ( -1.331796, 1.030588, 1.456244 ) 2.70091839
WF centre and spread 7 ( -0.543320, 1.111491, 0.612396 ) 3.02715866
WF centre and spread 8 ( 0.159671, 0.349907, -0.019399 ) 2.63266367
Sum of centres and spreads ( -4.425312, 5.280419, 4.629311 ) 21.52662200
70 -0.701E+00 1.4400838205 21.5266219967 0.13 <-- CONV
O_D= 1.6641678 O_OD= 6.4748193 O_TOT= 21.5266220 <-- SPRD
Delta: O_D= -0.4376949E+00 O_OD= -0.2631829E+00 O_TOT= -0.7008778E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 80
WF centre and spread 1 ( -0.204459, 0.088394, 0.128348 ) 2.50832673
WF centre and spread 2 ( -0.417822, 0.298574, 0.419673 ) 2.35286164
WF centre and spread 3 ( 0.012962, -0.006375, -0.101883 ) 2.49933178
WF centre and spread 4 ( -0.846262, 1.010568, 0.776028 ) 2.34265393
WF centre and spread 5 ( -1.567073, 1.505685, 1.131337 ) 2.21894629
WF centre and spread 6 ( -1.257470, 1.039354, 1.538792 ) 2.46262166
WF centre and spread 7 ( -0.746676, 1.054452, 0.740936 ) 2.61448062
WF centre and spread 8 ( 0.279050, 0.319792, -0.254002 ) 2.29245112
Sum of centres and spreads ( -4.747751, 5.310445, 4.379230 ) 19.29167377
80 -0.119E+00 0.6701710848 19.2916737724 0.13 <-- CONV
O_D= 0.6919781 O_OD= 5.2120608 O_TOT= 19.2916738 <-- SPRD
Delta: O_D= -0.1298605E-02 O_OD= -0.1181726E+00 O_TOT= -0.1194712E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 90
WF centre and spread 1 ( -0.141454, 0.070124, 0.095281 ) 2.48859249
WF centre and spread 2 ( -0.489961, 0.364457, 0.480017 ) 2.27485954
WF centre and spread 3 ( 0.014413, 0.009749, -0.088435 ) 2.43453935
WF centre and spread 4 ( -0.544354, 0.622478, 0.381611 ) 2.20059139
WF centre and spread 5 ( -1.836805, 1.751098, 0.886623 ) 2.11292584
WF centre and spread 6 ( -1.222427, 1.085105, 1.585812 ) 2.43629305
WF centre and spread 7 ( -1.079680, 1.366969, 1.084358 ) 2.51770713
WF centre and spread 8 ( 0.414524, 0.424866, -0.397148 ) 2.19540342
Sum of centres and spreads ( -4.885744, 5.694847, 4.028119 ) 18.66091222
90 -0.118E+00 0.7478735689 18.6609122181 0.14 <-- CONV
O_D= 0.6161475 O_OD= 4.6571298 O_TOT= 18.6609122 <-- SPRD
Delta: O_D= -0.4755753E-01 O_OD= -0.7039778E-01 O_TOT= -0.1179553E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 100
WF centre and spread 1 ( -0.146412, 0.037157, 0.044432 ) 2.46851004
WF centre and spread 2 ( -0.633261, 0.483507, 0.595511 ) 2.20188059
WF centre and spread 3 ( -0.096100, -0.075949, -0.159642 ) 2.37108741
WF centre and spread 4 ( -0.667710, 0.682918, 0.571568 ) 2.06686276
WF centre and spread 5 ( -2.036956, 1.945233, 0.694606 ) 2.04104267
WF centre and spread 6 ( -1.238270, 1.116799, 1.564418 ) 2.42072855
WF centre and spread 7 ( -1.061719, 1.483873, 1.202519 ) 2.44852152
WF centre and spread 8 ( 0.588224, 0.613823, -0.590617 ) 2.07293305
Sum of centres and spreads ( -5.292205, 6.287360, 3.922796 ) 18.09156659
100 -0.192E-01 0.6837697294 18.0915665862 0.14 <-- CONV
O_D= 0.4628024 O_OD= 4.2411293 O_TOT= 18.0915666 <-- SPRD
Delta: O_D= -0.7524444E-02 O_OD= -0.1162584E-01 O_TOT= -0.1915028E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file Si_emp.chk... done
Cycle: 110
WF centre and spread 1 ( -0.149527, 0.028173, 0.035690 ) 2.46242271
WF centre and spread 2 ( -0.674051, 0.515478, 0.618409 ) 2.18472858
WF centre and spread 3 ( -0.167243, -0.143007, -0.219106 ) 2.32234899
WF centre and spread 4 ( -0.686049, 0.686327, 0.592745 ) 2.04748895
WF centre and spread 5 ( -2.066193, 1.983228, 0.667259 ) 2.03039160
WF centre and spread 6 ( -1.242972, 1.136026, 1.549391 ) 2.40754542
WF centre and spread 7 ( -1.053480, 1.485190, 1.190546 ) 2.43135199
WF centre and spread 8 ( 0.610511, 0.638345, -0.622192 ) 2.04780274
Sum of centres and spreads ( -5.429003, 6.329760, 3.812742 ) 17.93408098
110 -0.864E-03 0.4366013322 17.9340809844 0.15 <-- CONV
O_D= 0.4194543 O_OD= 4.1269918 O_TOT= 17.9340810 <-- SPRD
Delta: O_D= 0.6779599E-03 O_OD= -0.1541784E-02 O_TOT= -0.8638244E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 120
WF centre and spread 1 ( -0.152218, 0.043240, 0.034984 ) 2.48611632
WF centre and spread 2 ( -0.770533, 0.613729, 0.714814 ) 2.31695127
WF centre and spread 3 ( -0.215618, -0.193769, -0.266152 ) 2.30091999
WF centre and spread 4 ( -0.679294, 0.673960, 0.585616 ) 2.04199502
WF centre and spread 5 ( -2.083977, 2.010529, 0.653386 ) 2.02707773
WF centre and spread 6 ( -1.251241, 1.155089, 1.540297 ) 2.42612328
WF centre and spread 7 ( -1.153377, 1.470148, 1.195285 ) 2.48880474
WF centre and spread 8 ( 0.603747, 0.641997, -0.628524 ) 2.06277857
Sum of centres and spreads ( -5.702512, 6.414922, 3.829706 ) 18.15076692
120 0.226E+00 9.0387714755 18.1507669240 0.15 <-- CONV
O_D= 0.6241825 O_OD= 4.1389496 O_TOT= 18.1507669 <-- SPRD
Delta: O_D= 0.1491589E+00 O_OD= 0.7708231E-01 O_TOT= 0.2262412E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 130
WF centre and spread 1 ( -0.119930, 0.035061, 0.049141 ) 2.47483411
WF centre and spread 2 ( -0.735760, 0.556039, 0.650753 ) 2.17081340
WF centre and spread 3 ( -0.358821, -0.316953, -0.381997 ) 2.19820538
WF centre and spread 4 ( -0.669893, 0.661453, 0.588410 ) 2.02196786
WF centre and spread 5 ( -2.071622, 2.013403, 0.658487 ) 2.00843930
WF centre and spread 6 ( -1.272550, 1.206167, 1.504107 ) 2.41513257
WF centre and spread 7 ( -1.048762, 1.479688, 1.164947 ) 2.44473224
WF centre and spread 8 ( 0.621806, 0.655077, -0.647153 ) 2.02082273
Sum of centres and spreads ( -5.655532, 6.289937, 3.586694 ) 17.75494759
130 -0.266E-01 0.6551041734 17.7549475919 0.16 <-- CONV
O_D= 0.4274839 O_OD= 3.9398288 O_TOT= 17.7549476 <-- SPRD
Delta: O_D= -0.3604865E-03 O_OD= -0.2620513E-01 O_TOT= -0.2656562E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 140
WF centre and spread 1 ( -0.133147, 0.013003, 0.042873 ) 2.47491007
WF centre and spread 2 ( -0.726315, 0.541347, 0.632298 ) 2.14864088
WF centre and spread 3 ( -0.425356, -0.368552, -0.441872 ) 2.16407487
WF centre and spread 4 ( -0.658329, 0.650211, 0.584434 ) 2.01829412
WF centre and spread 5 ( -2.070459, 2.021152, 0.658723 ) 2.00233616
WF centre and spread 6 ( -1.260467, 1.226535, 1.483417 ) 2.40743865
WF centre and spread 7 ( -1.067718, 1.463952, 1.143043 ) 2.42865581
WF centre and spread 8 ( 0.613841, 0.649238, -0.641875 ) 2.01352081
Sum of centres and spreads ( -5.727950, 6.196886, 3.461040 ) 17.65787138
140 -0.157E-02 0.6201962966 17.6578713753 0.16 <-- CONV
O_D= 0.3950567 O_OD= 3.8751798 O_TOT= 17.6578714 <-- SPRD
Delta: O_D= -0.1472376E-02 O_OD= -0.9274482E-04 O_TOT= -0.1565121E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 150
WF centre and spread 1 ( -0.133289, 0.008460, 0.043620 ) 2.47594819
WF centre and spread 2 ( -0.729989, 0.545502, 0.635748 ) 2.14379724
WF centre and spread 3 ( -0.434829, -0.376929, -0.450385 ) 2.15801111
WF centre and spread 4 ( -0.655617, 0.647539, 0.582898 ) 2.01769373
WF centre and spread 5 ( -2.070441, 2.023487, 0.657927 ) 1.99956739
WF centre and spread 6 ( -1.263910, 1.230951, 1.479445 ) 2.40852362
WF centre and spread 7 ( -1.059511, 1.488044, 1.155558 ) 2.42249378
WF centre and spread 8 ( 0.613336, 0.648740, -0.642283 ) 2.01251613
Sum of centres and spreads ( -5.734250, 6.215795, 3.462528 ) 17.63855120
150 -0.816E-03 0.3702456798 17.6385511957 0.16 <-- CONV
O_D= 0.3834565 O_OD= 3.8674598 O_TOT= 17.6385512 <-- SPRD
Delta: O_D= -0.2039927E-03 O_OD= -0.6124243E-03 O_TOT= -0.8164170E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 160
WF centre and spread 1 ( -0.133435, -0.008503, 0.040007 ) 2.47813387
WF centre and spread 2 ( -0.687707, 0.497968, 0.589708 ) 2.15968065
WF centre and spread 3 ( -0.464766, -0.400647, -0.478067 ) 2.14040518
WF centre and spread 4 ( -0.646093, 0.638757, 0.576218 ) 2.01679183
WF centre and spread 5 ( -2.065929, 2.026760, 0.660615 ) 1.99549027
WF centre and spread 6 ( -1.249019, 1.250919, 1.455456 ) 2.41432971
WF centre and spread 7 ( -1.044336, 1.471492, 1.132183 ) 2.42427159
WF centre and spread 8 ( 0.609838, 0.646731, -0.641109 ) 2.01027870
Sum of centres and spreads ( -5.681448, 6.123478, 3.335011 ) 17.63938181
160 -0.161E-01 1.4007035194 17.6393818118 0.17 <-- CONV
O_D= 0.4075456 O_OD= 3.8442013 O_TOT= 17.6393818 <-- SPRD
Delta: O_D= -0.1501306E-01 O_OD= -0.1057478E-02 O_TOT= -0.1607054E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 170
WF centre and spread 1 ( -0.150224, -0.035432, 0.031858 ) 2.47829310
WF centre and spread 2 ( -0.713895, 0.526956, 0.615983 ) 2.12851032
WF centre and spread 3 ( -0.492829, -0.422032, -0.503828 ) 2.12296605
WF centre and spread 4 ( -0.636451, 0.629693, 0.569801 ) 2.01663120
WF centre and spread 5 ( -2.062525, 2.030777, 0.662603 ) 1.99131301
WF centre and spread 6 ( -1.269733, 1.243504, 1.463968 ) 2.40858334
WF centre and spread 7 ( -1.059204, 1.472240, 1.132620 ) 2.42534375
WF centre and spread 8 ( 0.605123, 0.644176, -0.638811 ) 2.00809751
Sum of centres and spreads ( -5.779738, 6.089882, 3.334193 ) 17.57973827
170 -0.432E-02 0.5745297304 17.5797382715 0.17 <-- CONV
O_D= 0.3747501 O_OD= 3.8173532 O_TOT= 17.5797383 <-- SPRD
Delta: O_D= -0.2682152E-03 O_OD= -0.4054513E-02 O_TOT= -0.4322728E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 180
WF centre and spread 1 ( -0.150984, -0.040585, 0.032139 ) 2.47663621
WF centre and spread 2 ( -0.718652, 0.532371, 0.621110 ) 2.12538808
WF centre and spread 3 ( -0.497449, -0.425257, -0.508280 ) 2.11943310
WF centre and spread 4 ( -0.635441, 0.628956, 0.569330 ) 2.01661482
WF centre and spread 5 ( -2.061446, 2.030921, 0.663071 ) 1.99059198
WF centre and spread 6 ( -1.268140, 1.246895, 1.460354 ) 2.40834721
WF centre and spread 7 ( -1.043144, 1.489532, 1.144004 ) 2.42341418
WF centre and spread 8 ( 0.604485, 0.643873, -0.638474 ) 2.00772172
Sum of centres and spreads ( -5.770770, 6.106705, 3.343253 ) 17.56814731
180 -0.768E-03 0.4099917217 17.5681473083 0.18 <-- CONV
O_D= 0.3691920 O_OD= 3.8113204 O_TOT= 17.5681473 <-- SPRD
Delta: O_D= -0.4835520E-03 O_OD= -0.2840961E-03 O_TOT= -0.7676480E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 190
WF centre and spread 1 ( -0.156036, -0.051026, 0.029350 ) 2.47483513
WF centre and spread 2 ( -0.710726, 0.525019, 0.613107 ) 2.12251578
WF centre and spread 3 ( -0.504541, -0.430390, -0.514852 ) 2.11518464
WF centre and spread 4 ( -0.632503, 0.626256, 0.567100 ) 2.01656618
WF centre and spread 5 ( -2.061170, 2.032754, 0.662792 ) 1.98951079
WF centre and spread 6 ( -1.268190, 1.248398, 1.457490 ) 2.40793143
WF centre and spread 7 ( -1.047017, 1.486988, 1.140641 ) 2.42334693
WF centre and spread 8 ( 0.603311, 0.643306, -0.637874 ) 2.00748129
Sum of centres and spreads ( -5.776873, 6.081304, 3.317752 ) 17.55737216
190 -0.836E-03 0.5137090154 17.5573721612 0.18 <-- CONV
O_D= 0.3663009 O_OD= 3.8034363 O_TOT= 17.5573722 <-- SPRD
Delta: O_D= -0.7688560E-03 O_OD= -0.6740118E-04 O_TOT= -0.8362572E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 200
WF centre and spread 1 ( -0.159877, -0.059996, 0.028112 ) 2.47300203
WF centre and spread 2 ( -0.714724, 0.530197, 0.617479 ) 2.11899363
WF centre and spread 3 ( -0.510397, -0.434499, -0.520442 ) 2.11108755
WF centre and spread 4 ( -0.630575, 0.624517, 0.565809 ) 2.01657458
WF centre and spread 5 ( -2.060290, 2.033821, 0.662976 ) 1.98862772
WF centre and spread 6 ( -1.268309, 1.250138, 1.455538 ) 2.40835904
WF centre and spread 7 ( -1.037378, 1.496953, 1.147617 ) 2.42390495
WF centre and spread 8 ( 0.602302, 0.642779, -0.637294 ) 2.00722818
Sum of centres and spreads ( -5.779249, 6.083909, 3.319795 ) 17.54777768
200 -0.832E-03 0.2869052812 17.5477776772 0.18 <-- CONV
O_D= 0.3633689 O_OD= 3.7967739 O_TOT= 17.5477777 <-- SPRD
Delta: O_D= -0.1863189E-03 O_OD= -0.6456360E-03 O_TOT= -0.8319550E-03 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file Si_emp.chk... done
Cycle: 210
WF centre and spread 1 ( -0.173415, -0.074531, 0.022350 ) 2.48015800
WF centre and spread 2 ( -0.702893, 0.519875, 0.605854 ) 2.11715763
WF centre and spread 3 ( -0.519244, -0.441892, -0.529163 ) 2.10742555
WF centre and spread 4 ( -0.627873, 0.621384, 0.563816 ) 2.01805158
WF centre and spread 5 ( -2.058395, 2.036756, 0.663940 ) 1.98786250
WF centre and spread 6 ( -1.266036, 1.259156, 1.442105 ) 2.41266777
WF centre and spread 7 ( -1.063598, 1.494322, 1.157526 ) 2.41397306
WF centre and spread 8 ( 0.601748, 0.642376, -0.637117 ) 2.00759164
Sum of centres and spreads ( -5.809705, 6.057445, 3.289311 ) 17.54488774
210 -0.377E-02 0.4817937301 17.5448877370 0.19 <-- CONV
O_D= 0.3613475 O_OD= 3.7959054 O_TOT= 17.5448877 <-- SPRD
Delta: O_D= -0.2672983E-02 O_OD= -0.1096304E-02 O_TOT= -0.3769288E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 220
WF centre and spread 1 ( -0.180122, -0.094297, 0.019953 ) 2.47226985
WF centre and spread 2 ( -0.707880, 0.526147, 0.611502 ) 2.10990439
WF centre and spread 3 ( -0.528032, -0.447810, -0.537534 ) 2.09979265
WF centre and spread 4 ( -0.624581, 0.618191, 0.561428 ) 2.01785502
WF centre and spread 5 ( -2.057806, 2.039413, 0.663744 ) 1.98632506
WF centre and spread 6 ( -1.279448, 1.245148, 1.455316 ) 2.41282215
WF centre and spread 7 ( -1.052428, 1.493170, 1.149964 ) 2.41849998
WF centre and spread 8 ( 0.599991, 0.641763, -0.636242 ) 2.00711529
Sum of centres and spreads ( -5.830308, 6.021726, 3.288131 ) 17.52458439
220 -0.234E-03 0.6353151035 17.5245843895 0.19 <-- CONV
O_D= 0.3552837 O_OD= 3.7816658 O_TOT= 17.5245844 <-- SPRD
Delta: O_D= 0.6579249E-04 O_OD= -0.3001420E-03 O_TOT= -0.2343495E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 230
WF centre and spread 1 ( -0.211265, -0.157950, 0.011732 ) 2.45892903
WF centre and spread 2 ( -0.697049, 0.519946, 0.603098 ) 2.09616133
WF centre and spread 3 ( -0.551124, -0.463771, -0.560010 ) 2.08366358
WF centre and spread 4 ( -0.617648, 0.611251, 0.556374 ) 2.01870008
WF centre and spread 5 ( -2.057017, 2.048877, 0.661557 ) 1.98353182
WF centre and spread 6 ( -1.278131, 1.259944, 1.434257 ) 2.40847693
WF centre and spread 7 ( -1.053277, 1.488309, 1.142935 ) 2.41890483
WF centre and spread 8 ( 0.595236, 0.639608, -0.633721 ) 2.00794335
Sum of centres and spreads ( -5.870274, 5.946214, 3.216223 ) 17.47631095
230 -0.542E-02 0.4625859028 17.4763109536 0.20 <-- CONV
O_D= 0.3340311 O_OD= 3.7546450 O_TOT= 17.4763110 <-- SPRD
Delta: O_D= -0.2788709E-02 O_OD= -0.2630387E-02 O_TOT= -0.5419097E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 240
WF centre and spread 1 ( -0.222594, -0.199064, 0.017854 ) 2.44954331
WF centre and spread 2 ( -0.662786, 0.489694, 0.571023 ) 2.09052983
WF centre and spread 3 ( -0.563752, -0.471488, -0.571859 ) 2.07132908
WF centre and spread 4 ( -0.613231, 0.606403, 0.553170 ) 2.01871604
WF centre and spread 5 ( -2.055358, 2.054201, 0.661194 ) 1.98213723
WF centre and spread 6 ( -1.276001, 1.268344, 1.427324 ) 2.40726638
WF centre and spread 7 ( -1.033919, 1.495991, 1.147492 ) 2.41785779
WF centre and spread 8 ( 0.591441, 0.637686, -0.631242 ) 2.00818353
Sum of centres and spreads ( -5.836199, 5.881768, 3.174956 ) 17.44556318
240 -0.724E-03 0.8933228324 17.4455631840 0.20 <-- CONV
O_D= 0.3255394 O_OD= 3.7323889 O_TOT= 17.4455632 <-- SPRD
Delta: O_D= -0.2381687E-04 O_OD= -0.6999163E-03 O_TOT= -0.7237331E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 250
WF centre and spread 1 ( -0.224341, -0.228291, 0.030552 ) 2.45044165
WF centre and spread 2 ( -0.689571, 0.516770, 0.597118 ) 2.07139380
WF centre and spread 3 ( -0.574485, -0.477570, -0.581825 ) 2.05915025
WF centre and spread 4 ( -0.611062, 0.602817, 0.551984 ) 2.01900860
WF centre and spread 5 ( -2.054771, 2.059903, 0.659786 ) 1.98107953
WF centre and spread 6 ( -1.286069, 1.273735, 1.420185 ) 2.40369579
WF centre and spread 7 ( -1.052539, 1.479730, 1.148478 ) 2.41263771
WF centre and spread 8 ( 0.586293, 0.634931, -0.628205 ) 2.00794189
Sum of centres and spreads ( -5.906545, 5.862024, 3.198073 ) 17.40534922
250 -0.146E-02 0.5571379346 17.4053492194 0.21 <-- CONV
O_D= 0.3120988 O_OD= 3.7056156 O_TOT= 17.4053492 <-- SPRD
Delta: O_D= -0.1437367E-03 O_OD= -0.1318194E-02 O_TOT= -0.1461931E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 260
WF centre and spread 1 ( -0.230423, -0.254117, 0.062418 ) 2.44995204
WF centre and spread 2 ( -0.665369, 0.495001, 0.572133 ) 2.05958362
WF centre and spread 3 ( -0.586209, -0.481996, -0.591887 ) 2.04383714
WF centre and spread 4 ( -0.609410, 0.599332, 0.549393 ) 2.01905823
WF centre and spread 5 ( -2.059940, 2.069741, 0.656276 ) 1.98055352
WF centre and spread 6 ( -1.291134, 1.279222, 1.416073 ) 2.39931010
WF centre and spread 7 ( -1.068397, 1.481504, 1.152120 ) 2.40296866
WF centre and spread 8 ( 0.577527, 0.630895, -0.623313 ) 2.00648286
Sum of centres and spreads ( -5.933354, 5.819582, 3.193214 ) 17.36174617
260 -0.604E-03 0.4000109799 17.3617461728 0.21 <-- CONV
O_D= 0.3083323 O_OD= 3.6657789 O_TOT= 17.3617462 <-- SPRD
Delta: O_D= -0.7726004E-03 O_OD= 0.1685566E-03 O_TOT= -0.6040438E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 270
WF centre and spread 1 ( -0.217356, -0.272626, 0.081360 ) 2.45876040
WF centre and spread 2 ( -0.658962, 0.489361, 0.566248 ) 2.05565526
WF centre and spread 3 ( -0.589863, -0.482720, -0.595788 ) 2.03844254
WF centre and spread 4 ( -0.610689, 0.600240, 0.549555 ) 2.01782551
WF centre and spread 5 ( -2.061927, 2.072344, 0.655196 ) 1.98038600
WF centre and spread 6 ( -1.289385, 1.277249, 1.418790 ) 2.39546243
WF centre and spread 7 ( -1.063554, 1.472537, 1.145524 ) 2.39970201
WF centre and spread 8 ( 0.572973, 0.628687, -0.620888 ) 2.00573657
Sum of centres and spreads ( -5.918763, 5.785071, 3.199997 ) 17.35197073
270 0.869E-02 1.1531251970 17.3519707320 0.21 <-- CONV
O_D= 0.3135286 O_OD= 3.6508072 O_TOT= 17.3519707 <-- SPRD
Delta: O_D= 0.8485764E-02 O_OD= 0.2038686E-03 O_TOT= 0.8689632E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 280
WF centre and spread 1 ( -0.226232, -0.261952, 0.059920 ) 2.44399009
WF centre and spread 2 ( -0.656395, 0.486395, 0.565428 ) 2.05613721
WF centre and spread 3 ( -0.595911, -0.487891, -0.602702 ) 2.03635477
WF centre and spread 4 ( -0.612529, 0.601991, 0.550484 ) 2.01853496
WF centre and spread 5 ( -2.067096, 2.077796, 0.651050 ) 1.97983152
WF centre and spread 6 ( -1.280086, 1.273030, 1.422019 ) 2.39311724
WF centre and spread 7 ( -1.059671, 1.471472, 1.140786 ) 2.40345313
WF centre and spread 8 ( 0.571039, 0.628818, -0.620787 ) 2.00690923
Sum of centres and spreads ( -5.926882, 5.789660, 3.166199 ) 17.33832815
280 -0.395E-02 0.3160328611 17.3383281542 0.22 <-- CONV
O_D= 0.3068763 O_OD= 3.6438170 O_TOT= 17.3383282 <-- SPRD
Delta: O_D= -0.2052664E-02 O_OD= -0.1898398E-02 O_TOT= -0.3951061E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 290
WF centre and spread 1 ( -0.226921, -0.252336, 0.072027 ) 2.44021484
WF centre and spread 2 ( -0.645078, 0.476458, 0.555473 ) 2.04969343
WF centre and spread 3 ( -0.596873, -0.486281, -0.603591 ) 2.02825769
WF centre and spread 4 ( -0.612788, 0.600939, 0.549598 ) 2.01625320
WF centre and spread 5 ( -2.069860, 2.081158, 0.649805 ) 1.97989226
WF centre and spread 6 ( -1.282470, 1.275700, 1.418381 ) 2.39185741
WF centre and spread 7 ( -1.078546, 1.475420, 1.145936 ) 2.39839830
WF centre and spread 8 ( 0.564570, 0.624787, -0.616212 ) 2.00497556
Sum of centres and spreads ( -5.947967, 5.795845, 3.171417 ) 17.30954269
290 -0.180E-02 0.3003524415 17.3095426939 0.22 <-- CONV
O_D= 0.3041613 O_OD= 3.6177465 O_TOT= 17.3095427 <-- SPRD
Delta: O_D= -0.7388282E-03 O_OD= -0.1062998E-02 O_TOT= -0.1801826E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 300
WF centre and spread 1 ( -0.226054, -0.263099, 0.078117 ) 2.44185087
WF centre and spread 2 ( -0.640963, 0.472968, 0.551861 ) 2.04804838
WF centre and spread 3 ( -0.597445, -0.486094, -0.604293 ) 2.02628495
WF centre and spread 4 ( -0.613228, 0.601113, 0.549465 ) 2.01557646
WF centre and spread 5 ( -2.070183, 2.081439, 0.649988 ) 1.97961719
WF centre and spread 6 ( -1.281249, 1.274097, 1.420505 ) 2.38996221
WF centre and spread 7 ( -1.081552, 1.474661, 1.143783 ) 2.39656130
WF centre and spread 8 ( 0.562658, 0.623722, -0.614957 ) 2.00446437
Sum of centres and spreads ( -5.948018, 5.778808, 3.174469 ) 17.30236573
300 0.115E-02 0.4476988007 17.3023657257 0.23 <-- CONV
O_D= 0.3049135 O_OD= 3.6098173 O_TOT= 17.3023657 <-- SPRD
Delta: O_D= 0.1122205E-02 O_OD= 0.2857674E-04 O_TOT= 0.1150782E-02 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file Si_emp.chk... done
Cycle: 310
WF centre and spread 1 ( -0.227594, -0.256898, 0.074104 ) 2.43486671
WF centre and spread 2 ( -0.641033, 0.472059, 0.552511 ) 2.05071403
WF centre and spread 3 ( -0.599456, -0.488519, -0.606769 ) 2.02626265
WF centre and spread 4 ( -0.615338, 0.602985, 0.551487 ) 2.01629676
WF centre and spread 5 ( -2.072407, 2.083632, 0.648355 ) 1.97934424
WF centre and spread 6 ( -1.275742, 1.268682, 1.423148 ) 2.38950826
WF centre and spread 7 ( -1.072182, 1.472608, 1.140453 ) 2.40099584
WF centre and spread 8 ( 0.562643, 0.624586, -0.615890 ) 2.00566021
Sum of centres and spreads ( -5.941108, 5.779135, 3.167400 ) 17.30364870
310 -0.210E-02 0.2912305232 17.3036486996 0.23 <-- CONV
O_D= 0.3081060 O_OD= 3.6079078 O_TOT= 17.3036487 <-- SPRD
Delta: O_D= -0.1167975E-02 O_OD= -0.9277385E-03 O_TOT= -0.2095713E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 320
WF centre and spread 1 ( -0.224597, -0.248079, 0.079077 ) 2.43376526
WF centre and spread 2 ( -0.633479, 0.464681, 0.545959 ) 2.04614608
WF centre and spread 3 ( -0.599744, -0.487742, -0.607247 ) 2.02114142
WF centre and spread 4 ( -0.616510, 0.603218, 0.551526 ) 2.01369827
WF centre and spread 5 ( -2.072777, 2.083669, 0.648401 ) 1.97885287
WF centre and spread 6 ( -1.274803, 1.268265, 1.423018 ) 2.38645550
WF centre and spread 7 ( -1.086160, 1.468812, 1.135910 ) 2.39756467
WF centre and spread 8 ( 0.558148, 0.621314, -0.612287 ) 2.00372160
Sum of centres and spreads ( -5.949923, 5.774137, 3.164357 ) 17.28134566
320 -0.950E-03 0.4367808937 17.2813456615 0.23 <-- CONV
O_D= 0.3073070 O_OD= 3.5864038 O_TOT= 17.2813457 <-- SPRD
Delta: O_D= -0.5087484E-03 O_OD= -0.4414434E-03 O_TOT= -0.9501918E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 330
WF centre and spread 1 ( -0.222251, -0.253517, 0.076336 ) 2.43161307
WF centre and spread 2 ( -0.632240, 0.463818, 0.545347 ) 2.04470306
WF centre and spread 3 ( -0.599716, -0.487598, -0.607279 ) 2.01989155
WF centre and spread 4 ( -0.616943, 0.603394, 0.551680 ) 2.01300000
WF centre and spread 5 ( -2.072367, 2.082985, 0.648904 ) 1.97866404
WF centre and spread 6 ( -1.272443, 1.269234, 1.426062 ) 2.38575353
WF centre and spread 7 ( -1.085964, 1.470934, 1.135062 ) 2.39735674
WF centre and spread 8 ( 0.557143, 0.620572, -0.611399 ) 2.00324502
Sum of centres and spreads ( -5.944781, 5.769822, 3.164712 ) 17.27422702
330 -0.539E-03 0.2706060791 17.2742270172 0.24 <-- CONV
O_D= 0.3058550 O_OD= 3.5807372 O_TOT= 17.2742270 <-- SPRD
Delta: O_D= -0.1115618E-03 O_OD= -0.4271548E-03 O_TOT= -0.5387166E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 340
WF centre and spread 1 ( -0.221307, -0.251768, 0.070539 ) 2.43129803
WF centre and spread 2 ( -0.630798, 0.462548, 0.544198 ) 2.04400982
WF centre and spread 3 ( -0.599786, -0.487691, -0.607423 ) 2.01905689
WF centre and spread 4 ( -0.617281, 0.603573, 0.551888 ) 2.01253300
WF centre and spread 5 ( -2.072015, 2.082389, 0.649306 ) 1.97858370
WF centre and spread 6 ( -1.271777, 1.269052, 1.426452 ) 2.38541311
WF centre and spread 7 ( -1.085301, 1.469699, 1.133071 ) 2.39740780
WF centre and spread 8 ( 0.556602, 0.620124, -0.610910 ) 2.00294020
Sum of centres and spreads ( -5.941665, 5.767927, 3.157122 ) 17.27124255
340 -0.185E-03 0.4849286544 17.2712425540 0.24 <-- CONV
O_D= 0.3066119 O_OD= 3.5769958 O_TOT= 17.2712426 <-- SPRD
Delta: O_D= -0.7781042E-04 O_OD= -0.1070917E-03 O_TOT= -0.1849021E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 350
WF centre and spread 1 ( -0.209486, -0.230595, 0.059746 ) 2.43211529
WF centre and spread 2 ( -0.628953, 0.463539, 0.546783 ) 2.04805077
WF centre and spread 3 ( -0.601132, -0.488979, -0.608536 ) 2.02107375
WF centre and spread 4 ( -0.615306, 0.601956, 0.550645 ) 2.01416685
WF centre and spread 5 ( -2.073686, 2.082536, 0.648777 ) 1.97952732
WF centre and spread 6 ( -1.266334, 1.264371, 1.427311 ) 2.39141475
WF centre and spread 7 ( -1.102053, 1.496655, 1.157227 ) 2.41961695
WF centre and spread 8 ( 0.557908, 0.621881, -0.613108 ) 2.00550217
Sum of centres and spreads ( -5.939042, 5.811364, 3.168847 ) 17.31146785
350 -0.195E-01 0.8178268060 17.3114678524 0.25 <-- CONV
O_D= 0.3409657 O_OD= 3.5828672 O_TOT= 17.3114679 <-- SPRD
Delta: O_D= -0.1895903E-01 O_OD= -0.5488651E-03 O_TOT= -0.1950790E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 360
WF centre and spread 1 ( -0.214909, -0.254445, 0.068772 ) 2.42020069
WF centre and spread 2 ( -0.627699, 0.459657, 0.543941 ) 2.04366046
WF centre and spread 3 ( -0.600619, -0.488996, -0.608683 ) 2.01696257
WF centre and spread 4 ( -0.618569, 0.604089, 0.553496 ) 2.01110747
WF centre and spread 5 ( -2.071787, 2.080416, 0.649725 ) 1.97835661
WF centre and spread 6 ( -1.267557, 1.262798, 1.433056 ) 2.38720462
WF centre and spread 7 ( -1.096824, 1.473101, 1.136609 ) 2.40192188
WF centre and spread 8 ( 0.554752, 0.619279, -0.609788 ) 2.00326080
Sum of centres and spreads ( -5.943213, 5.755898, 3.167127 ) 17.26267511
360 -0.214E-02 0.2489382575 17.2626751111 0.25 <-- CONV
O_D= 0.3103804 O_OD= 3.5646599 O_TOT= 17.2626751 <-- SPRD
Delta: O_D= 0.7729334E-03 O_OD= -0.2912261E-02 O_TOT= -0.2139327E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 370
WF centre and spread 1 ( -0.209179, -0.251544, 0.074126 ) 2.41932966
WF centre and spread 2 ( -0.625786, 0.457508, 0.542065 ) 2.04156600
WF centre and spread 3 ( -0.600332, -0.489036, -0.608390 ) 2.01485900
WF centre and spread 4 ( -0.620414, 0.605347, 0.554900 ) 2.00963474
WF centre and spread 5 ( -2.071008, 2.079026, 0.650434 ) 1.97810177
WF centre and spread 6 ( -1.261960, 1.263775, 1.434963 ) 2.38377942
WF centre and spread 7 ( -1.095442, 1.473040, 1.130802 ) 2.40120283
WF centre and spread 8 ( 0.553625, 0.617970, -0.608360 ) 2.00216475
Sum of centres and spreads ( -5.930496, 5.756086, 3.170540 ) 17.25063817
370 -0.102E-02 0.1716672574 17.2506381723 0.25 <-- CONV
O_D= 0.3081903 O_OD= 3.5548130 O_TOT= 17.2506382 <-- SPRD
Delta: O_D= 0.2600376E-03 O_OD= -0.1280428E-02 O_TOT= -0.1020390E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 380
WF centre and spread 1 ( -0.192716, -0.204133, 0.014490 ) 2.62637700
WF centre and spread 2 ( -0.619755, 0.452207, 0.537643 ) 2.04144499
WF centre and spread 3 ( -0.601581, -0.490758, -0.609784 ) 2.01364060
WF centre and spread 4 ( -0.621006, 0.605919, 0.555246 ) 2.00900866
WF centre and spread 5 ( -2.069066, 2.076340, 0.651945 ) 1.97785835
WF centre and spread 6 ( -1.258288, 1.269608, 1.425988 ) 2.39215630
WF centre and spread 7 ( -1.033636, 1.426634, 1.082419 ) 2.45912256
WF centre and spread 8 ( 0.553740, 0.617845, -0.608411 ) 2.00174836
Sum of centres and spreads ( -5.842309, 5.753662, 3.049537 ) 17.52135682
380 0.247E+00 3.2965096549 17.5213568227 0.26 <-- CONV
O_D= 0.5864595 O_OD= 3.5472624 O_TOT= 17.5213568 <-- SPRD
Delta: O_D= 0.2505426E+00 O_OD= -0.3603662E-02 O_TOT= 0.2469390E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 390
WF centre and spread 1 ( -0.333590, -0.538540, -0.025783 ) 2.54981640
WF centre and spread 2 ( -0.611486, 0.440847, 0.571932 ) 2.22116630
WF centre and spread 3 ( -0.604439, -0.423605, -0.600217 ) 2.16156754
WF centre and spread 4 ( -0.597041, 0.567685, 0.468890 ) 2.11181304
WF centre and spread 5 ( -2.198795, 2.279429, 0.515551 ) 2.27197996
WF centre and spread 6 ( -0.964972, 0.911934, 1.274822 ) 3.33875373
WF centre and spread 7 ( -0.205917, 1.227890, 0.420421 ) 5.04284038
WF centre and spread 8 ( 0.470643, 0.596681, -0.564020 ) 2.13461032
Sum of centres and spreads ( -5.045597, 5.062322, 2.061597 ) 21.83254768
390 -0.406E+00 2.1406625878 21.8325476759 0.26 <-- CONV
O_D= 3.6613700 O_OD= 4.7835427 O_TOT= 21.8325477 <-- SPRD
Delta: O_D= -0.3775974E+00 O_OD= -0.2845386E-01 O_TOT= -0.4060512E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 400
WF centre and spread 1 ( -0.356565, -0.534373, -0.085879 ) 2.45417534
WF centre and spread 2 ( -0.817235, 0.597821, 0.737133 ) 2.20555239
WF centre and spread 3 ( -0.640842, -0.452562, -0.615198 ) 2.17813883
WF centre and spread 4 ( -0.589449, 0.561423, 0.442318 ) 2.10363247
WF centre and spread 5 ( -2.158463, 2.090467, 0.621764 ) 2.27418072
WF centre and spread 6 ( -1.131227, 1.174275, 1.485146 ) 2.58239136
WF centre and spread 7 ( -0.717100, 1.755565, 0.855378 ) 3.01507763
WF centre and spread 8 ( 0.489840, 0.616251, -0.575671 ) 2.18227835
Sum of centres and spreads ( -5.921041, 5.808868, 2.864991 ) 18.99542709
400 -0.353E+00 1.2450249556 18.9954270929 0.27 <-- CONV
O_D= 0.9184535 O_OD= 4.6893387 O_TOT= 18.9954271 <-- SPRD
Delta: O_D= -0.2335940E+00 O_OD= -0.1192728E+00 O_TOT= -0.3528669E+00 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file Si_emp.chk... done
Cycle: 410
WF centre and spread 1 ( -0.369069, -0.569135, -0.109508 ) 2.48215222
WF centre and spread 2 ( -0.742215, 0.532797, 0.659948 ) 2.09987735
WF centre and spread 3 ( -0.628643, -0.494196, -0.613843 ) 2.08751044
WF centre and spread 4 ( -0.591165, 0.573378, 0.488652 ) 2.03585308
WF centre and spread 5 ( -2.163159, 2.040134, 0.645329 ) 2.16723517
WF centre and spread 6 ( -1.246596, 1.232706, 1.423386 ) 2.57641707
WF centre and spread 7 ( -1.008409, 1.659395, 1.060841 ) 2.49664432
WF centre and spread 8 ( 0.531482, 0.630337, -0.604623 ) 2.11340762
Sum of centres and spreads ( -6.217775, 5.605417, 2.950182 ) 18.05909728
410 -0.680E-01 0.8033560814 18.0590972755 0.27 <-- CONV
O_D= 0.4758404 O_OD= 4.1956220 O_TOT= 18.0590973 <-- SPRD
Delta: O_D= 0.2596108E-01 O_OD= -0.9398824E-01 O_TOT= -0.6802716E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 420
WF centre and spread 1 ( -0.382513, -0.482095, -0.033405 ) 2.46352204
WF centre and spread 2 ( -0.697320, 0.514602, 0.624250 ) 2.07953907
WF centre and spread 3 ( -0.610217, -0.498058, -0.602932 ) 2.05654385
WF centre and spread 4 ( -0.588984, 0.576836, 0.502354 ) 2.02055537
WF centre and spread 5 ( -2.150705, 2.046136, 0.641836 ) 2.10598598
WF centre and spread 6 ( -1.333936, 1.285788, 1.366377 ) 2.57917936
WF centre and spread 7 ( -1.087400, 1.617574, 1.116417 ) 2.40794409
WF centre and spread 8 ( 0.540792, 0.615993, -0.604822 ) 2.07538039
Sum of centres and spreads ( -6.310282, 5.676775, 3.010075 ) 17.78865016
420 -0.514E-03 2.3610133208 17.7886501641 0.27 <-- CONV
O_D= 0.4296079 O_OD= 3.9714074 O_TOT= 17.7886502 <-- SPRD
Delta: O_D= 0.1043460E-03 O_OD= -0.6180649E-03 O_TOT= -0.5137190E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 430
WF centre and spread 1 ( -0.398747, -0.536611, -0.128232 ) 2.41230085
WF centre and spread 2 ( -0.685519, 0.514102, 0.620655 ) 2.06803015
WF centre and spread 3 ( -0.606738, -0.498212, -0.600851 ) 2.04606944
WF centre and spread 4 ( -0.586777, 0.576894, 0.504591 ) 2.01625769
WF centre and spread 5 ( -2.157533, 2.063091, 0.634914 ) 2.08834252
WF centre and spread 6 ( -1.359108, 1.301515, 1.325650 ) 2.55340156
WF centre and spread 7 ( -1.141056, 1.578581, 1.141458 ) 2.38695478
WF centre and spread 8 ( 0.533123, 0.606774, -0.601071 ) 2.06180004
Sum of centres and spreads ( -6.402355, 5.606135, 2.897113 ) 17.63315703
430 -0.946E-02 0.5011196432 17.6331570264 0.28 <-- CONV
O_D= 0.3667295 O_OD= 3.8787926 O_TOT= 17.6331570 <-- SPRD
Delta: O_D= 0.2426012E-02 O_OD= -0.1188155E-01 O_TOT= -0.9455541E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 440
WF centre and spread 1 ( -0.463072, -0.586859, -0.282663 ) 2.48570191
WF centre and spread 2 ( -0.643448, 0.495829, 0.624476 ) 2.06470530
WF centre and spread 3 ( -0.586753, -0.490048, -0.591654 ) 2.06964012
WF centre and spread 4 ( -0.594313, 0.594553, 0.536439 ) 2.04711829
WF centre and spread 5 ( -1.888439, 1.786821, 0.487645 ) 2.85606190
WF centre and spread 6 ( -1.296789, 1.372291, 1.321242 ) 2.49330779
WF centre and spread 7 ( -1.210464, 1.532646, 1.163091 ) 2.45186332
WF centre and spread 8 ( 0.515266, 0.597915, -0.606372 ) 2.06330429
Sum of centres and spreads ( -6.168012, 5.303148, 2.652204 ) 18.53170293
440 -0.255E+00 1.7221413372 18.5317029262 0.28 <-- CONV
O_D= 1.0913498 O_OD= 4.0527182 O_TOT= 18.5317029 <-- SPRD
Delta: O_D= -0.2713230E+00 O_OD= 0.1597233E-01 O_TOT= -0.2553507E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 450
WF centre and spread 1 ( -0.656161, -0.646035, -0.510568 ) 2.18371906
WF centre and spread 2 ( -0.611271, 0.557241, 0.649983 ) 2.01943947
WF centre and spread 3 ( -0.619537, -0.536690, -0.628650 ) 2.03881748
WF centre and spread 4 ( -0.615215, 0.613134, 0.562119 ) 2.01987892
WF centre and spread 5 ( -2.116442, 2.034159, 0.617743 ) 2.08969908
WF centre and spread 6 ( -1.573130, 1.550291, 1.169625 ) 2.34968277
WF centre and spread 7 ( -1.651877, 1.151529, 1.532611 ) 2.28683001
WF centre and spread 8 ( 0.556194, 0.601079, -0.611067 ) 2.01728054
Sum of centres and spreads ( -7.287438, 5.324707, 2.781798 ) 17.00534733
450 -0.133E+00 1.1531000432 17.0053473308 0.29 <-- CONV
O_D= 0.4062047 O_OD= 3.2115078 O_TOT= 17.0053473 <-- SPRD
Delta: O_D= 0.1675966E-02 O_OD= -0.1350195E+00 O_TOT= -0.1333436E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 460
WF centre and spread 1 ( -0.590635, -0.560623, -0.633378 ) 2.09315947
WF centre and spread 2 ( -0.798023, 0.803453, 0.861179 ) 2.01859463
WF centre and spread 3 ( -0.681336, -0.685370, -0.678751 ) 1.99362226
WF centre and spread 4 ( -0.702543, 0.692431, 0.707208 ) 1.98919581
WF centre and spread 5 ( -1.767949, 1.761758, 0.686921 ) 2.26443036
WF centre and spread 6 ( -2.041177, 2.039251, 0.681911 ) 2.00007452
WF centre and spread 7 ( -2.114440, 0.617854, 2.072144 ) 2.07831852
WF centre and spread 8 ( 0.663977, 0.668566, -0.675807 ) 1.99088596
Sum of centres and spreads ( -8.032126, 5.337320, 3.021427 ) 16.42828154
460 -0.437E+00 1.0211771343 16.4282815402 0.29 <-- CONV
O_D= 0.2230056 O_OD= 2.8176410 O_TOT= 16.4282815 <-- SPRD
Delta: O_D= -0.1531788E+00 O_OD= -0.2837962E+00 O_TOT= -0.4369750E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 470
WF centre and spread 1 ( -0.680523, -0.679339, -0.679897 ) 1.98451528
WF centre and spread 2 ( -0.676575, 0.676581, 0.678456 ) 1.98299664
WF centre and spread 3 ( -0.678837, -0.678854, -0.678705 ) 1.98385289
WF centre and spread 4 ( -0.678631, 0.678251, 0.678972 ) 1.98358564
WF centre and spread 5 ( -2.036855, 2.037470, 0.675679 ) 1.98305382
WF centre and spread 6 ( -2.037540, 2.036783, 0.680082 ) 1.98413368
WF centre and spread 7 ( -2.035661, 0.681271, 2.036550 ) 1.98577251
WF centre and spread 8 ( 0.678399, 0.678382, -0.678603 ) 1.98380898
Sum of centres and spreads ( -8.146224, 5.430545, 2.712534 ) 15.87171944
470 -0.589E-03 0.0431402473 15.8717194430 0.29 <-- CONV
O_D= 0.0001454 O_OD= 2.4839391 O_TOT= 15.8717194 <-- SPRD
Delta: O_D= -0.2052893E-03 O_OD= -0.3837746E-03 O_TOT= -0.5890639E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 480
WF centre and spread 1 ( -0.678599, -0.678621, -0.678595 ) 1.98389278
WF centre and spread 2 ( -0.678620, 0.678632, 0.678584 ) 1.98386065
WF centre and spread 3 ( -0.678614, -0.678611, -0.678618 ) 1.98388034
WF centre and spread 4 ( -0.678601, 0.678596, 0.678612 ) 1.98387524
WF centre and spread 5 ( -2.036880, 2.036900, 0.678630 ) 1.98386052
WF centre and spread 6 ( -2.036912, 2.036898, 0.678606 ) 1.98388906
WF centre and spread 7 ( -2.036869, 0.678597, 2.036895 ) 1.98391627
WF centre and spread 8 ( 0.678596, 0.678609, -0.678620 ) 1.98388217
Sum of centres and spreads ( -8.146498, 5.431000, 2.715495 ) 15.87105703
480 -0.918E-06 0.0017768653 15.8710570264 0.30 <-- CONV
O_D= 0.0000102 O_OD= 2.4834119 O_TOT= 15.8710570 <-- SPRD
Delta: O_D= -0.3277355E-06 O_OD= -0.5900645E-06 O_TOT= -0.9177999E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 490
WF centre and spread 1 ( -0.678606, -0.678606, -0.678607 ) 1.98388163
WF centre and spread 2 ( -0.678612, 0.678612, 0.678610 ) 1.98388212
WF centre and spread 3 ( -0.678608, -0.678608, -0.678608 ) 1.98388119
WF centre and spread 4 ( -0.678609, 0.678610, 0.678609 ) 1.98388227
WF centre and spread 5 ( -2.036888, 2.036888, 0.678610 ) 1.98388219
WF centre and spread 6 ( -2.036892, 2.036892, 0.678608 ) 1.98388254
WF centre and spread 7 ( -2.036893, 0.678606, 2.036893 ) 1.98388219
WF centre and spread 8 ( 0.678608, 0.678608, -0.678608 ) 1.98388172
Sum of centres and spreads ( -8.146501, 5.431001, 2.715507 ) 15.87105585
490 -0.353E-08 0.0000893120 15.8710558542 0.30 <-- CONV
O_D= 0.0000101 O_OD= 2.4834109 O_TOT= 15.8710559 <-- SPRD
Delta: O_D= 0.1398589E-08 O_OD= -0.4924563E-08 O_TOT= -0.3525974E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 500
WF centre and spread 1 ( -0.678609, -0.678609, -0.678609 ) 1.98388151
WF centre and spread 2 ( -0.678609, 0.678609, 0.678609 ) 1.98388230
WF centre and spread 3 ( -0.678609, -0.678608, -0.678609 ) 1.98388122
WF centre and spread 4 ( -0.678609, 0.678609, 0.678609 ) 1.98388236
WF centre and spread 5 ( -2.036891, 2.036891, 0.678609 ) 1.98388247
WF centre and spread 6 ( -2.036892, 2.036892, 0.678608 ) 1.98388245
WF centre and spread 7 ( -2.036891, 0.678608, 2.036891 ) 1.98388183
WF centre and spread 8 ( 0.678609, 0.678608, -0.678608 ) 1.98388170
Sum of centres and spreads ( -8.146501, 5.431000, 2.715500 ) 15.87105585
500 -0.267E-10 0.0000073957 15.8710558504 0.31 <-- CONV
O_D= 0.0000101 O_OD= 2.4834109 O_TOT= 15.8710559 <-- SPRD
Delta: O_D= -0.5190971E-10 O_OD= 0.2525669E-10 O_TOT= -0.2665246E-10 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file Si_emp.chk... done
[ Adding random noise to search direction. Time 3 / 5 ]
Cycle: 510
WF centre and spread 1 ( -0.678010, -0.678723, -0.679427 ) 1.98375077
WF centre and spread 2 ( -0.677916, 0.677162, 0.678132 ) 1.98401079
WF centre and spread 3 ( -0.679597, -0.678685, -0.677632 ) 1.98424179
WF centre and spread 4 ( -0.678572, 0.679370, 0.678758 ) 1.98358734
WF centre and spread 5 ( -2.036438, 2.036673, 0.678622 ) 1.98429487
WF centre and spread 6 ( -2.037033, 2.036914, 0.678811 ) 1.98401356
WF centre and spread 7 ( -2.037181, 0.679565, 2.036307 ) 1.98379934
WF centre and spread 8 ( 0.679337, 0.678702, -0.678830 ) 1.98409744
Sum of centres and spreads ( -8.145410, 5.430978, 2.714741 ) 15.87179590
510 -0.613E-03 0.0386168546 15.8717958970 0.31 <-- CONV
O_D= 0.0001162 O_OD= 2.4840448 O_TOT= 15.8717959 <-- SPRD
Delta: O_D= -0.4276790E-04 O_OD= -0.5707011E-03 O_TOT= -0.6134690E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 520
WF centre and spread 1 ( -0.678614, -0.678601, -0.678614 ) 1.98388458
WF centre and spread 2 ( -0.678567, 0.678574, 0.678569 ) 1.98388566
WF centre and spread 3 ( -0.678613, -0.678607, -0.678590 ) 1.98388391
WF centre and spread 4 ( -0.678612, 0.678590, 0.678612 ) 1.98387926
WF centre and spread 5 ( -2.036887, 2.036888, 0.678622 ) 1.98388144
WF centre and spread 6 ( -2.036910, 2.036906, 0.678598 ) 1.98388332
WF centre and spread 7 ( -2.036891, 0.678616, 2.036877 ) 1.98387859
WF centre and spread 8 ( 0.678635, 0.678631, -0.678618 ) 1.98388056
Sum of centres and spreads ( -8.146459, 5.430997, 2.715456 ) 15.87105732
520 -0.929E-06 0.0015655663 15.8710573222 0.31 <-- CONV
O_D= 0.0000103 O_OD= 2.4834122 O_TOT= 15.8710573 <-- SPRD
Delta: O_D= -0.2260093E-07 O_OD= -0.9062965E-06 O_TOT= -0.9288974E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 530
WF centre and spread 1 ( -0.678609, -0.678609, -0.678610 ) 1.98388168
WF centre and spread 2 ( -0.678609, 0.678610, 0.678609 ) 1.98388247
WF centre and spread 3 ( -0.678609, -0.678608, -0.678608 ) 1.98388126
WF centre and spread 4 ( -0.678609, 0.678609, 0.678609 ) 1.98388231
WF centre and spread 5 ( -2.036892, 2.036891, 0.678608 ) 1.98388224
WF centre and spread 6 ( -2.036891, 2.036891, 0.678608 ) 1.98388252
WF centre and spread 7 ( -2.036891, 0.678608, 2.036891 ) 1.98388175
WF centre and spread 8 ( 0.678608, 0.678609, -0.678608 ) 1.98388161
Sum of centres and spreads ( -8.146502, 5.431000, 2.715500 ) 15.87105585
530 -0.261E-08 0.0000853816 15.8710558489 0.32 <-- CONV
O_D= 0.0000100 O_OD= 2.4834109 O_TOT= 15.8710558 <-- SPRD
Delta: O_D= 0.1676492E-08 O_OD= -0.4291441E-08 O_TOT= -0.2614948E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 540
WF centre and spread 1 ( -0.678609, -0.678609, -0.678609 ) 1.98388155
WF centre and spread 2 ( -0.678609, 0.678609, 0.678609 ) 1.98388232
WF centre and spread 3 ( -0.678609, -0.678608, -0.678609 ) 1.98388124
WF centre and spread 4 ( -0.678609, 0.678609, 0.678609 ) 1.98388240
WF centre and spread 5 ( -2.036892, 2.036891, 0.678609 ) 1.98388241
WF centre and spread 6 ( -2.036892, 2.036892, 0.678608 ) 1.98388241
WF centre and spread 7 ( -2.036891, 0.678609, 2.036891 ) 1.98388184
WF centre and spread 8 ( 0.678609, 0.678608, -0.678608 ) 1.98388168
Sum of centres and spreads ( -8.146501, 5.431000, 2.715499 ) 15.87105584
540 -0.275E-10 0.0000070967 15.8710558445 0.32 <-- CONV
O_D= 0.0000100 O_OD= 2.4834109 O_TOT= 15.8710558 <-- SPRD
Delta: O_D= 0.8447872E-10 O_OD= -0.1119629E-09 O_TOT= -0.2748202E-10 <-- DLTA
------------------------------------------------------------------------------
[ Adding random noise to search direction. Time 4 / 5 ]
Cycle: 550
WF centre and spread 1 ( -0.242836, -0.129159, -0.133796 ) 2.50157243
WF centre and spread 2 ( -0.773400, 0.481991, 0.663315 ) 2.37658992
WF centre and spread 3 ( -0.314615, 0.022766, -0.127790 ) 2.43411024
WF centre and spread 4 ( -0.720445, 0.831544, 0.826189 ) 2.32090402
WF centre and spread 5 ( -0.673344, 0.535946, 0.328134 ) 2.56920629
WF centre and spread 6 ( -1.552688, 1.550770, 1.189032 ) 2.25546804
WF centre and spread 7 ( -1.626538, 1.182978, 1.439772 ) 2.41582197
WF centre and spread 8 ( 0.301781, 0.572566, -0.515380 ) 2.48383672
Sum of centres and spreads ( -5.602084, 5.049402, 3.669477 ) 19.35750963
550 -0.723E+00 2.0643582121 19.3575096299 0.33 <-- CONV
O_D= 1.0190291 O_OD= 4.9508456 O_TOT= 19.3575096 <-- SPRD
Delta: O_D= -0.3026867E+00 O_OD= -0.4201537E+00 O_TOT= -0.7228404E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 560
WF centre and spread 1 ( -0.509039, -0.473358, -0.538162 ) 2.08093687
WF centre and spread 2 ( -1.030666, 0.951525, 1.094839 ) 2.18373309
WF centre and spread 3 ( -0.652244, -0.623965, -0.653211 ) 2.03009254
WF centre and spread 4 ( -0.821990, 0.893727, 0.932944 ) 2.13212219
WF centre and spread 5 ( -1.489895, 1.455284, 0.803115 ) 2.31549912
WF centre and spread 6 ( -2.052614, 2.050710, 0.648815 ) 2.01044728
WF centre and spread 7 ( -2.074945, 0.725272, 1.952520 ) 2.07283138
WF centre and spread 8 ( 0.624560, 0.616791, -0.646157 ) 2.03390926
Sum of centres and spreads ( -8.006833, 5.595987, 3.594702 ) 16.85957174
560 -0.294E+00 0.6957189377 16.8595717359 0.33 <-- CONV
O_D= 0.3418667 O_OD= 3.1300701 O_TOT= 16.8595717 <-- SPRD
Delta: O_D= -0.1060583E+00 O_OD= -0.1877433E+00 O_TOT= -0.2938017E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 570
WF centre and spread 1 ( -0.686322, -0.686371, -0.682223 ) 1.98384816
WF centre and spread 2 ( -0.670261, 0.668881, 0.667165 ) 1.98564530
WF centre and spread 3 ( -0.679655, -0.677996, -0.677145 ) 1.98354265
WF centre and spread 4 ( -0.670504, 0.669073, 0.669940 ) 1.98672842
WF centre and spread 5 ( -2.043462, 2.044104, 0.679789 ) 1.98941470
WF centre and spread 6 ( -2.035797, 2.033293, 0.685295 ) 1.98350750
WF centre and spread 7 ( -2.024793, 0.691376, 2.028673 ) 1.98367284
WF centre and spread 8 ( 0.679932, 0.681599, -0.681101 ) 1.98356748
Sum of centres and spreads ( -8.130861, 5.423958, 2.690391 ) 15.87992706
570 -0.556E-02 0.1485498196 15.8799270566 0.33 <-- CONV
O_D= 0.0014219 O_OD= 2.4908703 O_TOT= 15.8799271 <-- SPRD
Delta: O_D= -0.1561423E-02 O_OD= -0.3999180E-02 O_TOT= -0.5560603E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 580
WF centre and spread 1 ( -0.678914, -0.678829, -0.678707 ) 1.98385591
WF centre and spread 2 ( -0.678219, 0.678196, 0.678240 ) 1.98390853
WF centre and spread 3 ( -0.678705, -0.678604, -0.678578 ) 1.98385581
WF centre and spread 4 ( -0.678313, 0.678245, 0.678312 ) 1.98391215
WF centre and spread 5 ( -2.037066, 2.037029, 0.678655 ) 1.98394792
WF centre and spread 6 ( -2.036842, 2.036812, 0.678814 ) 1.98388025
WF centre and spread 7 ( -2.036503, 0.679033, 2.036621 ) 1.98384969
WF centre and spread 8 ( 0.678687, 0.678824, -0.678720 ) 1.98386334
Sum of centres and spreads ( -8.145873, 5.430706, 2.714637 ) 15.87107361
580 -0.250E-04 0.0073487302 15.8710736110 0.34 <-- CONV
O_D= 0.0000109 O_OD= 2.4834278 O_TOT= 15.8710736 <-- SPRD
Delta: O_D= -0.3799361E-05 O_OD= -0.2120628E-04 O_TOT= -0.2500564E-04 <-- DLTA
------------------------------------------------------------------------------
Cycle: 590
WF centre and spread 1 ( -0.678600, -0.678600, -0.678605 ) 1.98388138
WF centre and spread 2 ( -0.678616, 0.678616, 0.678615 ) 1.98388315
WF centre and spread 3 ( -0.678608, -0.678612, -0.678611 ) 1.98388074
WF centre and spread 4 ( -0.678615, 0.678618, 0.678618 ) 1.98388258
WF centre and spread 5 ( -2.036888, 2.036889, 0.678606 ) 1.98388195
WF centre and spread 6 ( -2.036893, 2.036891, 0.678605 ) 1.98388221
WF centre and spread 7 ( -2.036902, 0.678596, 2.036899 ) 1.98388111
WF centre and spread 8 ( 0.678608, 0.678607, -0.678608 ) 1.98388094
Sum of centres and spreads ( -8.146514, 5.431006, 2.715518 ) 15.87105404
590 -0.677E-07 0.0004178518 15.8710540443 0.34 <-- CONV
O_D= 0.0000083 O_OD= 2.4834109 O_TOT= 15.8710540 <-- SPRD
Delta: O_D= -0.1334764E-07 O_OD= -0.5430420E-07 O_TOT= -0.6765184E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 600
WF centre and spread 1 ( -0.678608, -0.678608, -0.678609 ) 1.98388173
WF centre and spread 2 ( -0.678611, 0.678611, 0.678611 ) 1.98388226
WF centre and spread 3 ( -0.678608, -0.678608, -0.678609 ) 1.98388138
WF centre and spread 4 ( -0.678610, 0.678610, 0.678610 ) 1.98388245
WF centre and spread 5 ( -2.036891, 2.036891, 0.678608 ) 1.98388131
WF centre and spread 6 ( -2.036892, 2.036892, 0.678607 ) 1.98388180
WF centre and spread 7 ( -2.036893, 0.678607, 2.036892 ) 1.98388162
WF centre and spread 8 ( 0.678608, 0.678607, -0.678608 ) 1.98388141
Sum of centres and spreads ( -8.146504, 5.431002, 2.715503 ) 15.87105397
600 -0.175E-09 0.0000260935 15.8710539682 0.35 <-- CONV
O_D= 0.0000083 O_OD= 2.4834108 O_TOT= 15.8710540 <-- SPRD
Delta: O_D= -0.9174139E-10 O_OD= -0.8347856E-10 O_TOT= -0.1752198E-09 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file Si_emp.chk... done
[ Adding random noise to search direction. Time 5 / 5 ]
Cycle: 610
WF centre and spread 1 ( -0.682232, -0.654447, -0.639861 ) 2.00695536
WF centre and spread 2 ( -0.650555, 0.689545, 0.641739 ) 1.99855335
WF centre and spread 3 ( -0.621501, -0.650063, -0.676007 ) 2.00359776
WF centre and spread 4 ( -0.683271, 0.631507, 0.642441 ) 2.01496881
WF centre and spread 5 ( -2.013080, 2.000148, 0.752080 ) 2.00439998
WF centre and spread 6 ( -1.996864, 2.015122, 0.697595 ) 1.99535003
WF centre and spread 7 ( -1.995894, 0.722152, 1.994420 ) 2.00451986
WF centre and spread 8 ( 0.611638, 0.613284, -0.612903 ) 2.00760695
Sum of centres and spreads ( -8.031758, 5.367247, 2.799505 ) 16.03595211
610 -0.229E+00 0.7809680300 16.0359521095 0.35 <-- CONV
O_D= 0.0446314 O_OD= 2.6036858 O_TOT= 16.0359521 <-- SPRD
Delta: O_D= -0.8658404E-01 O_OD= -0.1425223E+00 O_TOT= -0.2291064E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 620
WF centre and spread 1 ( -0.679294, -0.679392, -0.679436 ) 1.98402305
WF centre and spread 2 ( -0.677781, 0.677589, 0.678409 ) 1.98383119
WF centre and spread 3 ( -0.679355, -0.679217, -0.678961 ) 1.98391674
WF centre and spread 4 ( -0.678881, 0.679594, 0.679934 ) 1.98395883
WF centre and spread 5 ( -2.037308, 2.037502, 0.677526 ) 1.98389491
WF centre and spread 6 ( -2.038149, 2.037762, 0.677829 ) 1.98381685
WF centre and spread 7 ( -2.037092, 0.678425, 2.037522 ) 1.98392063
WF centre and spread 8 ( 0.679834, 0.679329, -0.679299 ) 1.98395480
Sum of centres and spreads ( -8.148025, 5.431592, 2.713525 ) 15.87131700
620 -0.203E-03 0.0321130700 15.8713170036 0.36 <-- CONV
O_D= 0.0000396 O_OD= 2.4836425 O_TOT= 15.8713170 <-- SPRD
Delta: O_D= -0.1076699E-03 O_OD= -0.9581531E-04 O_TOT= -0.2034852E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 630
WF centre and spread 1 ( -0.678645, -0.678652, -0.678650 ) 1.98388534
WF centre and spread 2 ( -0.678601, 0.678616, 0.678621 ) 1.98387999
WF centre and spread 3 ( -0.678622, -0.678636, -0.678617 ) 1.98388213
WF centre and spread 4 ( -0.678616, 0.678612, 0.678631 ) 1.98388547
WF centre and spread 5 ( -2.036908, 2.036910, 0.678599 ) 1.98387950
WF centre and spread 6 ( -2.036932, 2.036933, 0.678570 ) 1.98387846
WF centre and spread 7 ( -2.036882, 0.678615, 2.036898 ) 1.98388219
WF centre and spread 8 ( 0.678643, 0.678624, -0.678626 ) 1.98388112
Sum of centres and spreads ( -8.146561, 5.431023, 2.715426 ) 15.87105421
630 -0.901E-06 0.0014321448 15.8710542083 0.36 <-- CONV
O_D= 0.0000079 O_OD= 2.4834114 O_TOT= 15.8710542 <-- SPRD
Delta: O_D= -0.2662965E-06 O_OD= -0.6342841E-06 O_TOT= -0.9005806E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 640
WF centre and spread 1 ( -0.678609, -0.678608, -0.678608 ) 1.98388173
WF centre and spread 2 ( -0.678609, 0.678609, 0.678609 ) 1.98388226
WF centre and spread 3 ( -0.678608, -0.678608, -0.678608 ) 1.98388127
WF centre and spread 4 ( -0.678608, 0.678608, 0.678608 ) 1.98388271
WF centre and spread 5 ( -2.036892, 2.036892, 0.678608 ) 1.98388120
WF centre and spread 6 ( -2.036891, 2.036891, 0.678609 ) 1.98388140
WF centre and spread 7 ( -2.036891, 0.678608, 2.036892 ) 1.98388153
WF centre and spread 8 ( 0.678608, 0.678608, -0.678608 ) 1.98388141
Sum of centres and spreads ( -8.146500, 5.431000, 2.715500 ) 15.87105351
640 -0.214E-08 0.0000746409 15.8710535058 0.36 <-- CONV
O_D= 0.0000078 O_OD= 2.4834108 O_TOT= 15.8710535 <-- SPRD
Delta: O_D= -0.1477308E-08 O_OD= -0.6671010E-09 O_TOT= -0.2144409E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 650
WF centre and spread 1 ( -0.678609, -0.678609, -0.678609 ) 1.98388161
WF centre and spread 2 ( -0.678609, 0.678609, 0.678609 ) 1.98388238
WF centre and spread 3 ( -0.678609, -0.678608, -0.678609 ) 1.98388129
WF centre and spread 4 ( -0.678608, 0.678609, 0.678609 ) 1.98388258
WF centre and spread 5 ( -2.036892, 2.036891, 0.678609 ) 1.98388117
WF centre and spread 6 ( -2.036891, 2.036891, 0.678608 ) 1.98388153
WF centre and spread 7 ( -2.036891, 0.678609, 2.036891 ) 1.98388155
WF centre and spread 8 ( 0.678608, 0.678608, -0.678608 ) 1.98388138
Sum of centres and spreads ( -8.146501, 5.431000, 2.715500 ) 15.87105350
650 -0.171E-10 0.0000081600 15.8710535031 0.37 <-- CONV
O_D= 0.0000078 O_OD= 2.4834108 O_TOT= 15.8710535 <-- SPRD
Delta: O_D= -0.3720295E-10 O_OD= 0.2006884E-10 O_TOT= -0.1713474E-10 <-- DLTA
------------------------------------------------------------------------------
<<< Delta < 1.000E-10 over 5 iterations >>>
<<< Wannierisation convergence criteria satisfied >>>
Final State
WF centre and spread 1 ( -0.678609, -0.678609, -0.678609 ) 1.98388161
WF centre and spread 2 ( -0.678609, 0.678609, 0.678609 ) 1.98388238
WF centre and spread 3 ( -0.678609, -0.678608, -0.678609 ) 1.98388129
WF centre and spread 4 ( -0.678608, 0.678609, 0.678609 ) 1.98388258
WF centre and spread 5 ( -2.036892, 2.036891, 0.678609 ) 1.98388117
WF centre and spread 6 ( -2.036891, 2.036891, 0.678608 ) 1.98388153
WF centre and spread 7 ( -2.036891, 0.678609, 2.036891 ) 1.98388155
WF centre and spread 8 ( 0.678608, 0.678608, -0.678608 ) 1.98388138
Sum of centres and spreads ( -8.146501, 5.431000, 2.715500 ) 15.87105350
Spreads (Ang^2) Omega I = 13.387634894
================ Omega D = 0.000007813
Omega OD = 2.483410796
Final Spread (Ang^2) Omega Total = 15.871053503
------------------------------------------------------------------------------
Wannier centres written to file Si_emp_centres.xyz
Time for wannierise 0.267 (sec)
Writing checkpoint file Si_emp.chk... done
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.027 (sec)
Time for plotting 0.038 (sec)
Total Execution Time 0.471 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.013|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.042|
|dis: main : 1 0.101|
|wann: main : 1 0.267|
|plot: main : 1 0.038|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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